3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid

C19H17NO4 — CID 19766912

IUPAC3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid
SMILESCOc1ccc(C(=C(C#N)CC(=O)O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H17NO4/c1-23-16-7-3-13(4-8-16)19(15(12-20)11-18(21)22)14-5-9-17(24-2)10-6-14/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyFOVREWVYCRIMMG-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.50
Rot. Bonds6

About 3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid

3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid (PubChem CID 19766912) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid.

Molecular Properties

Compound Name3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid
PubChem CID19766912
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid
SMILESCOc1ccc(C(=C(C#N)CC(=O)O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H17NO4/c1-23-16-7-3-13(4-8-16)19(15(12-20)11-18(21)22)14-5-9-17(24-2)10-6-14/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyFOVREWVYCRIMMG-UHFFFAOYSA-N
XLogP3.50
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-cyano-5,5-bis(4-methoxyphenyl)-2-methylpent-4-enoate
CID 139692656
(Z)-3-(4-methoxyphenyl)pent-2-enedioic acid
CID 70572343
[3-[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxy-2,2-bis[[2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoyl]oxymethyl]propyl] 2-cyano-3,3-bis(4-methoxyphenyl)prop-2-enoate
CID 155757367
N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide
CID 108537249
methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 12935020
methyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate
CID 91334689
(4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 161071056
prop-2-enyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 67259989
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
(E)-2-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid
CID 82318373

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid?
The IUPAC name of 3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid (CID 19766912) is 3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid.
What is the SMILES notation for 3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid?
The canonical SMILES for 3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid is COc1ccc(C(=C(C#N)CC(=O)O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid?
The InChIKey is FOVREWVYCRIMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-23-16-7-3-13(4-8-16)19(15(12-20)11-18(21)22)14-5-9-17(24-2)10-6-14/h3-10H,11H2,1-2H3,(H,21,22).
What are the key properties of 3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid?
3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid has a molecular weight of 323.35 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid is sourced from PubChem (CID 19766912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).